CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04417_t0 (4728)

Formula C₆H₅NO₃

MW 139.11

InChIKey BTJIUGUIPKRLHP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.62

logP 1.715

PSA 69.89

MR 35.7065

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.98717

PM7_Total_Energy_ev -1873.42879

PM7_Electronic_Energy_ev -8028.27296

PM7_Dipole_Debye 5.11808

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.231

PM7_LUMO_Energy_ev -1.285

PM7_COSMO_Area_square_ang 157.84

PM7_COSMO_Volue_cubic_ang 151.2

PM7_Electron_Affinity_ev 1.285

PM7_Ionization_Energy_ev 10.231

PM7_Energy_Gap_ev 8.946

PM7_Global_Hardness_ev 4.473

PM7_Global_Softness_ev 0.22356360384529397

PM7_Chemical_Potential_ev -5.758

PM7_Electronigativity_ev 5.758

PM7_Back_Donation_Energy_ev -1.11825

PM7_Electrophilicity_ev 3.7060769058797227

OPENEYE_Name 4-nitrophenol

SMILES c1cc(ccc1[N+](=O)[O-])O

Canonical_SMILES Oc1ccc(cc1)[N](=O)O

InChI 1/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H

InChI_3D 1S/C6H6NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)

AuxInfo 1/0/N:1,2,3,4,5,6,7,10,8,9/E:(1,2)(3,4)(9,10)/CRV:7.5/rA:15nCCCCCCN+O-OOHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;d7;s6;s1;s2;s3;s4;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;

Duplicates DB04417_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04417_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04417_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04417_t0.sdf

Formula	C₆H₅NO₃
MW	139.11
InChIKey	BTJIUGUIPKRLHP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.62
logP	1.715
PSA	69.89
MR	35.7065
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.98717
PM7_Total_Energy_ev	-1873.42879
PM7_Electronic_Energy_ev	-8028.27296
PM7_Dipole_Debye	5.11808
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.231
PM7_LUMO_Energy_ev	-1.285
PM7_COSMO_Area_square_ang	157.84
PM7_COSMO_Volue_cubic_ang	151.2
PM7_Electron_Affinity_ev	1.285
PM7_Ionization_Energy_ev	10.231
PM7_Energy_Gap_ev	8.946
PM7_Global_Hardness_ev	4.473
PM7_Global_Softness_ev	0.22356360384529397
PM7_Chemical_Potential_ev	-5.758
PM7_Electronigativity_ev	5.758
PM7_Back_Donation_Energy_ev	-1.11825
PM7_Electrophilicity_ev	3.7060769058797227
OPENEYE_Name	4-nitrophenol
SMILES	c1cc(ccc1[N+](=O)[O-])O
Canonical_SMILES	Oc1ccc(cc1)[N](=O)O
InChI	1/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
InChI_3D	1S/C6H6NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)
AuxInfo	1/0/N:1,2,3,4,5,6,7,10,8,9/E:(1,2)(3,4)(9,10)/CRV:7.5/rA:15nCCCCCCN+O-OOHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s7;d7;s6;s1;s2;s3;s4;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,3.2604,0;
Duplicates	DB04417_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04417_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04417_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04417_t0.sdf